1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C33H40N4OS — CID 10482427

About 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10482427) has the molecular formula C33H40N4OS and a molecular weight of 540.78 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 10482427
• Molecular Formula: C33H40N4OS
• Molecular Weight: 540.78 g/mol
• Exact Mass: 540.29
• IUPAC Name: 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
• InChI: InChI=1S/C33H40N4OS/c1-23(2)27-19-14-20-28(24(3)4)31(27)35-32(38)34-21-12-7-13-22-39-33-36-29(25-15-8-5-9-16-25)30(37-33)26-17-10-6-11-18-26/h5-6,8-11,14-20,23-24H,7,12-13,21-22H2,1-4H3,(H,36,37)(H2,34,35,38)
• InChIKey: XAXXJPBYTOJSPV-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.78
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10482427) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.

What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is XAXXJPBYTOJSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4OS/c1-23(2)27-19-14-20-28(24(3)4)31(27)35-32(38)34-21-12-7-13-22-39-33-36-29(25-15-8-5-9-16-25)30(37-33)26-17-10-6-11-18-26/h5-6,8-11,14-20,23-24H,7,12-13,21-22H2,1-4H3,(H,36,37)(H2,34,35,38).

What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 540.78 g/mol, XLogP of 9.07, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10482427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).